5-{[(2-Fluoro-4-methylphenyl)amino]methylene}-2,2-dimethyl-1,3-dioxane-4,6-dione , CAS No.1379811-57-0

CAS: 1379811-57-0 Cat. No.: F1254243 PubChem CID: 71668633

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: CC1=CC(=C(C=C1)NC=C2C(=O)OC(OC2=O)(C)C)F
• IUPAC Name: 5-[(2-fluoro-4-methylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
• InChIKey: NVXCLYGKQCPNHY-UHFFFAOYSA-N
• INCHI: 1S/C14H14FNO4/c1-8-4-5-11(10(15)6-8)16-7-9-12(17)19-14(2,3)20-13(9)18/h4-7,16H,1-3H3
• Isomeric SMILES: CC1=CC(=C(C=C1)NC=C2C(=O)OC(OC2=O)(C)C)F
• PubChem CID: 71668633

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Toluenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Toluenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Aminotoluenes
• Alternative Parents: Aniline and substituted anilines Fluorobenzenes Ketals 1,3-dioxanes Aryl fluorides Dicarboxylic acids and derivatives Enoate esters Vinylogous amides Lactones Amino acids and derivatives Oxacyclic compounds Secondary amines Enamines Allylamines Hydrocarbon derivatives Carbonyl compounds Organic oxides Organofluorides Organopnictogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aminotoluene - Aniline or substituted anilines - Ketal - Fluorobenzene - Halobenzene - Meta-dioxane - Aryl fluoride - Aryl halide - Dicarboxylic acid or derivatives - Vinylogous amide - Alpha,beta-unsaturated carboxylic ester - Enoate ester - Amino acid or derivatives - Carboxylic acid ester - Lactone - Acetal - Carboxylic acid derivative - Allylamine - Enamine - Oxacycle - Organoheterocyclic compound - Secondary amine - Organic oxygen compound - Hydrocarbon derivative - Amine - Organic nitrogen compound - Carbonyl group - Organopnictogen compound - Organic oxide - Organohalogen compound - Organofluoride - Organonitrogen compound - Organooxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as aminotoluenes. These are organic aromatic compounds containing a benzene that carries a single methyl group and one amino group.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Molecular Weight: 279.260 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 2
• Exact Mass: 279.091 Da
• Monoisotopic Mass: 279.091 Da
• Topological Polar Surface Area: 64.599 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 424.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1